logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02626377

 MMsINC code: MMs01259069
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(C(C)c1nc(O)c2c(n1)cccc2)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H23N3O2S/c1-13(2)15-8-10-16(11-9-15)22-19(25)12-27-14(3)20-23-18-7-5-4-6-17(18)21(26)24-20/h4-11,13-14H,12H2,1-3H3,(H,22,25)(H,23,24,26)/t14-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.70899  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354924  Sterimol/B1: 3.27387  Sterimol/B2: 4.23542  Sterimol/B3: 4.37567
  Sterimol/B4: 4.50778  Sterimol/L: 21.7697 
 
 Surface and Volume Properties
  Accessible surface: 684.045  Positive charged surface: 421.426  Negative charged surface: 257.511  Volume: 369.125
  Hydrophobic surface: 471.263  Hydrophilic surface: 212.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.